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RASPA => Simulation algorithms and theory => Topic started by: EmmanuelREN on January 22, 2021, 10:12:32 AM

Title: Henry coefficient obtained by Widom's insertion
Post by: EmmanuelREN on January 22, 2021, 10:12:32 AM
Dear Pr. Dubbeldam,

I have a question on Widom's insertion. I noticed that the input file of the Raspa2 tutorial puts a pressure on Widom's insertion for Henry coefficient calculation. But after running some test at different pressure the results don't depend on the pressure and the partial pressure in the output file has an impossible value Partial pressure: -16605402.00000000000000 [Pa].

I just wanted confirmation that the pressure has no role in the actual code. And the algorithm is just making the random insertion of one gas molecule (if I set it to 1) in an empty framework which can be related to an adsorption constant at very low loading.

Thank you in advance for your time,

Best Regards,